(2E)-N-(3-fluoroanilino)-1H-benzimidazole-2-carboximidoyl cyanide

C15H10FN5 — CID 135576853

IUPAC(2E)-N-(3-fluoroanilino)-1H-benzimidazole-2-carboximidoyl cyanide
SMILESN#C/C(=N\Nc1cccc(F)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C15H10FN5/c16-10-4-3-5-11(8-10)20-21-14(9-17)15-18-12-6-1-2-7-13(12)19-15/h1-8,20H,(H,18,19)/b21-14+
InChIKeyUZJUIUKMQFWKRS-KGENOOAVSA-N
MW279.28 g/mol
LogP3.04
Rot. Bonds3

About (2E)-N-(3-fluoroanilino)-1H-benzimidazole-2-carboximidoyl cyanide

(2E)-N-(3-fluoroanilino)-1H-benzimidazole-2-carboximidoyl cyanide (PubChem CID 135576853) has the molecular formula C15H10FN5 and a molecular weight of 279.28 g/mol. Its IUPAC name is (2E)-N-(3-fluoroanilino)-1H-benzimidazole-2-carboximidoyl cyanide.

Molecular Properties

Compound Name(2E)-N-(3-fluoroanilino)-1H-benzimidazole-2-carboximidoyl cyanide
PubChem CID135576853
Molecular FormulaC15H10FN5
Molecular Weight279.28 g/mol
Exact Mass279.09
IUPAC Name(2E)-N-(3-fluoroanilino)-1H-benzimidazole-2-carboximidoyl cyanide
SMILESN#C/C(=N\Nc1cccc(F)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C15H10FN5/c16-10-4-3-5-11(8-10)20-21-14(9-17)15-18-12-6-1-2-7-13(12)19-15/h1-8,20H,(H,18,19)/b21-14+
InChIKeyUZJUIUKMQFWKRS-KGENOOAVSA-N
XLogP3.04
TPSA76.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-N-(4-hydroxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 136822653
(2E)-N-(2-fluoroanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 135851014
4-[2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoic acid
CID 4094799
N-(2-chloroanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 3576719
(2E)-N-(2-methoxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 135548549
N-(3-hydroxyanilino)-4-oxo-3H-quinazoline-2-carboximidoyl cyanide
CID 135527903
ethyl 4-[(2Z)-2-[1H-benzimidazol-2-yl(cyano)methylidene]hydrazinyl]benzoate
CID 135555016
(2Z)-2-[(3-fluorophenyl)hydrazinylidene]-2-(3-oxo-4H-quinoxalin-2-yl)acetaldehyde
CID 135822360
(2E)-N-[(4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]-1H-benzimidazole-2-carboximidoyl cyanide
CID 139226688
N-[(E)-[(1E)-1-(1H-benzimidazol-2-yl)-1-(phenylhydrazinylidene)propan-2-ylidene]amino]aniline
CID 135773416
N-[(E)-[(1Z)-1-(1H-benzimidazol-2-yl)-1-(phenylhydrazinylidene)propan-2-ylidene]amino]aniline
CID 135576795
(2E)-N-anilino-4,5-dicyano-1H-imidazole-2-carboximidoyl cyanide
CID 137304177

Frequently Asked Questions

What is the IUPAC name of (2E)-N-(3-fluoroanilino)-1H-benzimidazole-2-carboximidoyl cyanide?
The IUPAC name of (2E)-N-(3-fluoroanilino)-1H-benzimidazole-2-carboximidoyl cyanide (CID 135576853) is (2E)-N-(3-fluoroanilino)-1H-benzimidazole-2-carboximidoyl cyanide.
What is the SMILES notation for (2E)-N-(3-fluoroanilino)-1H-benzimidazole-2-carboximidoyl cyanide?
The canonical SMILES for (2E)-N-(3-fluoroanilino)-1H-benzimidazole-2-carboximidoyl cyanide is N#C/C(=N\Nc1cccc(F)c1)c1nc2ccccc2[nH]1.
What is the InChIKey of (2E)-N-(3-fluoroanilino)-1H-benzimidazole-2-carboximidoyl cyanide?
The InChIKey is UZJUIUKMQFWKRS-KGENOOAVSA-N. The full InChI is InChI=1S/C15H10FN5/c16-10-4-3-5-11(8-10)20-21-14(9-17)15-18-12-6-1-2-7-13(12)19-15/h1-8,20H,(H,18,19)/b21-14+.
What are the key properties of (2E)-N-(3-fluoroanilino)-1H-benzimidazole-2-carboximidoyl cyanide?
(2E)-N-(3-fluoroanilino)-1H-benzimidazole-2-carboximidoyl cyanide has a molecular weight of 279.28 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(3-fluoroanilino)-1H-benzimidazole-2-carboximidoyl cyanide is sourced from PubChem (CID 135576853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).